4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

C54H56O2S3 — CID 142211797

IUPAC4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCCc1ccc(Sc2ccc(Sc3ccc(-c4ccc(C5CCC(CCC)CC5)cc4)cc3)c3c2C(=O)c2c(SC4=CC=C(C)CC4)cccc2C3=O)cc1
InChIInChI=1S/C54H56O2S3/c1-4-6-7-8-11-38-18-30-44(31-19-38)58-49-35-34-48(51-52(49)54(56)50-46(53(51)55)12-9-13-47(50)57-43-28-14-36(3)15-29-43)59-45-32-26-42(27-33-45)41-24-22-40(23-25-41)39-20-16-37(10-5-2)17-21-39/h9,12-14,18-19,22-28,30-35,37,39H,4-8,10-11,15-17,20-21,29H2,1-3H3
InChIKeyHRILPLWGSHJMBY-UHFFFAOYSA-N
MW833.24 g/mol
LogP16.34
Rot. Bonds15

About 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (PubChem CID 142211797) has the molecular formula C54H56O2S3 and a molecular weight of 833.24 g/mol. Its IUPAC name is 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
PubChem CID142211797
Molecular FormulaC54H56O2S3
Molecular Weight833.24 g/mol
Exact Mass832.34
IUPAC Name4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCCc1ccc(Sc2ccc(Sc3ccc(-c4ccc(C5CCC(CCC)CC5)cc4)cc3)c3c2C(=O)c2c(SC4=CC=C(C)CC4)cccc2C3=O)cc1
InChIInChI=1S/C54H56O2S3/c1-4-6-7-8-11-38-18-30-44(31-19-38)58-49-35-34-48(51-52(49)54(56)50-46(53(51)55)12-9-13-47(50)57-43-28-14-36(3)15-29-43)59-45-32-26-42(27-33-45)41-24-22-40(23-25-41)39-20-16-37(10-5-2)17-21-39/h9,12-14,18-19,22-28,30-35,37,39H,4-8,10-11,15-17,20-21,29H2,1-3H3
InChIKeyHRILPLWGSHJMBY-UHFFFAOYSA-N
XLogP16.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.24
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione with MolForge

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Related Compounds

1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211743
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59690980
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione
CID 143482080
1-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]sulfanyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5,8-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione
CID 142211755
1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
CID 58960649
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (CID 142211797) is 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is CCCCCCc1ccc(Sc2ccc(Sc3ccc(-c4ccc(C5CCC(CCC)CC5)cc4)cc3)c3c2C(=O)c2c(SC4=CC=C(C)CC4)cccc2C3=O)cc1.
What is the InChIKey of 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is HRILPLWGSHJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56O2S3/c1-4-6-7-8-11-38-18-30-44(31-19-38)58-49-35-34-48(51-52(49)54(56)50-46(53(51)55)12-9-13-47(50)57-43-28-14-36(3)15-29-43)59-45-32-26-42(27-33-45)41-24-22-40(23-25-41)39-20-16-37(10-5-2)17-21-39/h9,12-14,18-19,22-28,30-35,37,39H,4-8,10-11,15-17,20-21,29H2,1-3H3.
What are the key properties of 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 833.24 g/mol, XLogP of 16.34, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 142211797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).